(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid

C30H47NO8 — CID 66949455

IUPAC(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C30H47NO8/c1-8-18(4)13-26(32)37-21(7)16-23(29(31)30(35)36)22-11-12-24(38-27(33)14-19(5)9-2)25(17-22)39-28(34)15-20(6)10-3/h11-12,17-21,23,29H,8-10,13-16,31H2,1-7H3,(H,35,36)/t18?,19?,20?,21?,23?,29-/m0/s1
InChIKeyWNTQNWHXMCCSMF-VAHKWISSSA-N
MW549.71 g/mol
LogP5.62
Rot. Bonds17

About (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid (PubChem CID 66949455) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
PubChem CID66949455
Molecular FormulaC30H47NO8
Molecular Weight549.71 g/mol
Exact Mass549.33
IUPAC Name(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
SMILESCCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC
InChIInChI=1S/C30H47NO8/c1-8-18(4)13-26(32)37-21(7)16-23(29(31)30(35)36)22-11-12-24(38-27(33)14-19(5)9-2)25(17-22)39-28(34)15-20(6)10-3/h11-12,17-21,23,29H,8-10,13-16,31H2,1-7H3,(H,35,36)/t18?,19?,20?,21?,23?,29-/m0/s1
InChIKeyWNTQNWHXMCCSMF-VAHKWISSSA-N
XLogP5.62
TPSA142.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylpropanoyloxy)hexanoic acid
CID 66949641
(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid
CID 66949391
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(2-methylbutan-2-yloxycarbonyloxy)hexanoic acid
CID 66945270
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66944628
(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66947551
(2S)-2-amino-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-5-hexanoyloxyhexanoic acid
CID 66944352
(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66945883
(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
CID 66945362
(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-propanoyloxyhexanoic acid
CID 66944383
(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-5-butanoyloxyhexanoic acid
CID 66949880
(2S)-2-amino-3-[3,4-di(hexanoyloxy)phenyl]-5-pentanoyloxyhexanoic acid
CID 66944700
(2S)-2-amino-5-(2,3-dimethylbutanoyloxy)-3-[3,4-di(propanoyloxy)phenyl]hexanoic acid
CID 66947956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid (CID 66949455) is (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid is CCC(C)CC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)CC)[C@H](N)C(=O)O)cc1OC(=O)CC(C)CC.
What is the InChIKey of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
The InChIKey is WNTQNWHXMCCSMF-VAHKWISSSA-N. The full InChI is InChI=1S/C30H47NO8/c1-8-18(4)13-26(32)37-21(7)16-23(29(31)30(35)36)22-11-12-24(38-27(33)14-19(5)9-2)25(17-22)39-28(34)15-20(6)10-3/h11-12,17-21,23,29H,8-10,13-16,31H2,1-7H3,(H,35,36)/t18?,19?,20?,21?,23?,29-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid?
(2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid has a molecular weight of 549.71 g/mol, XLogP of 5.62, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3,4-bis(3-methylpentanoyloxy)phenyl]-5-(3-methylpentanoyloxy)hexanoic acid is sourced from PubChem (CID 66949455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).